N-cyclopropyl-1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 737394
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCn1c(=O)[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C18H23N5O3/c24-16(7-9-23-14-4-2-1-3-13(14)21-18(23)26)22-10-8-19-11-15(22)17(25)20-12-5-6-12/h1-4,12,15,19H,5-11H2,(H,20,25)(H,21,26)
• InChIKey: IRRPSZYZCDCLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.908972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9906977
• LogD (pH = 7.4): -0.58455336
• Log P: -0.41787645
• 摩尔折射率: 96.0257 cm^3
• 极化性: 36.550518 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.99
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5